HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.947 | 16.713 | 12.709 | 90.00 | 125.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.955 | 16.541 | 12.478 | 90.00 | 126.80 | 90.00 | -976.516 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.679 | 16.676 | 12.620 | 90.00 | 126.79 | 90.00 | -102211.998 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 7.948 | 16.720 | 12.710 | 90.00 | 125.33 | 90.00 | -971.923 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.651 | 16.694 | 12.782 | 90.00 | 126.69 | 90.00 | -976.489 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.617 | 16.616 | 12.736 | 90.00 | 126.37 | 90.00 | -102211.978 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.761 | 16.827 | 13.101 | 90.00 | 126.13 | 90.00 | -971.819 eV | 1.09% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.